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Titolo:
A set of molecular models for symmetric quadrupolar fluids
Autore:
Vrabec, J; Stoll, J; Hasse, H;
Indirizzi:
Univ Stuttgart, Inst Tech Thermodynam & Therm Verfahrenstech, D-70550 Stuttgart, Germany Univ Stuttgart Stuttgart Germany D-70550 ech, D-70550 Stuttgart, Germany
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 48, volume: 105, anno: 2001,
pagine: 12126 - 12133
SICI:
1520-6106(200112)105:48<12126:ASOMMF>2.0.ZU;2-#
Fonte:
ISI
Lingua:
ENG
Soggetto:
VAPOR-LIQUID-EQUILIBRIA; TEST PARTICLE METHOD; THERMODYNAMIC PROPERTIES; PHASE-EQUILIBRIA; COMPUTER-SIMULATION; POTENTIAL MODEL; CARBON-DIOXIDE; TRANSFERABLE POTENTIALS; FREEZING LINE; DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
63
Recensione:
Indirizzi per estratti:
Indirizzo: Vrabec, J Univ Stuttgart, Inst Tech Thermodynam & Therm Verfahrenstech, D-70550 Stuttgart, Germany Univ Stuttgart Stuttgart Germany D-70550 50 Stuttgart, Germany
Citazione:
J. Vrabec et al., "A set of molecular models for symmetric quadrupolar fluids", J PHYS CH B, 105(48), 2001, pp. 12126-12133

Abstract

Molecular models for 25 different pure fluids are presented: neon, argon, krypton, xenon, methane, oxygen, nitrogen, fluorine, chlorine, bromine, iodine, carbon dioxide, carbon disulfide, ethane, ethene, ethyne, perfluoroethane, perfluoroethene, perchloroethene, propadiene, propyne, sulfurhexafluoride, tetrafluoromethane, tetrachloromethane, and propylene. The models are based on the two-center Lennard-Jones plus pointquadrupole pair potential (2CLJQ). The model parameters were adjusted to experimental vapor-liquid equilibria of the pure fluids using a highly efficient procedure. The application of these models to the calculation of vapor-liquid equilibria and homogeneous fluid state points by molecular simulation shows good agreement withexperimental results. Numbers for model parameters correlate reasonably with geometric data of the molecules and experimental quadrupole moments. Dueto the compatibility of the presented models, applications to the prediction of vapor-liquid equilibria of mixtures are straightforward.

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Documento generato il 05/04/20 alle ore 01:01:03